3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C9H11F3N4O3 — CID 23208109

IUPAC3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C2=NCCCN2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N4O.C2HF3O2/c1-5-10-7(12-11-5)6-8-3-2-4-9-6;3-2(4,5)1(6)7/h2-4H2,1H3,(H,8,9);(H,6,7)
InChIKeyRGOIPYABRZSYQC-UHFFFAOYSA-N
MW280.21 g/mol
LogP0.75
Rot. Bonds1

About 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 23208109) has the molecular formula C9H11F3N4O3 and a molecular weight of 280.21 g/mol. Its IUPAC name is 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID23208109
Molecular FormulaC9H11F3N4O3
Molecular Weight280.21 g/mol
Exact Mass280.08
IUPAC Name3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C2=NCCCN2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H10N4O.C2HF3O2/c1-5-10-7(12-11-5)6-8-3-2-4-9-6;3-2(4,5)1(6)7/h2-4H2,1H3,(H,8,9);(H,6,7)
InChIKeyRGOIPYABRZSYQC-UHFFFAOYSA-N
XLogP0.75
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 23208109) is 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is Cc1noc(C2=NCCCN2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is RGOIPYABRZSYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O.C2HF3O2/c1-5-10-7(12-11-5)6-8-3-2-4-9-6;3-2(4,5)1(6)7/h2-4H2,1H3,(H,8,9);(H,6,7).
What are the key properties of 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 280.21 g/mol, XLogP of 0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23208109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).